ACCESSION: MSBNK-Eawag-EQ00026807
RECORD_TITLE: Metolachlor; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 268
CH$NAME: Metolachlor
CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H22ClNO2
CH$EXACT_MASS: 283.1339066
CH$SMILES: CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1
CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
CH$LINK: CAS 63150-68-5
CH$LINK: CHEBI 83645
CH$LINK: KEGG C10953
CH$LINK: PUBCHEM CID:4169
CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4025
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.500 min
MS$FOCUSED_ION: BASE_PEAK 284.1412
MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 759501235.91
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00l6-5900000000-5727ff36ba00f3e57ed4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.23
  53.0386 C4H5+ 1 53.0386 -0.18
  65.0386 C5H5+ 1 65.0386 -0.01
  76.9789 C2H2ClO+ 1 76.9789 0.09
  77.0385 C6H5+ 1 77.0386 -0.8
  78.0464 C6H6+ 1 78.0464 0.29
  79.0542 C6H7+ 1 79.0542 0.01
  91.0542 C7H7+ 1 91.0542 -0.03
  93.0573 C6H7N+ 1 93.0573 0.32
  93.0698 C7H9+ 1 93.0699 -1.18
  95.0491 C6H7O+ 1 95.0491 -0.34
  102.0466 C8H6+ 1 102.0464 2
  103.0542 C8H7+ 1 103.0542 -0.19
  104.0496 C7H6N+ 1 104.0495 1.58
  104.0619 C8H8+ 1 104.0621 -1.23
  105.0699 C8H9+ 1 105.0699 0.28
  106.0651 C7H8N+ 1 106.0651 0.07
  107.0729 C7H9N+ 1 107.073 -0.23
  108.0806 C7H10N+ 1 108.0808 -1.24
  115.0542 C9H7+ 1 115.0542 0.19
  116.0621 C9H8+ 1 116.0621 0.3
  117.0573 C8H7N+ 1 117.0573 -0.1
  117.0697 C9H9+ 1 117.0699 -1.1
  118.0651 C8H8N+ 1 118.0651 -0.37
  119.073 C8H9N+ 1 119.073 0.5
  119.0855 C9H11+ 1 119.0855 -0.55
  120.0807 C8H10N+ 1 120.0808 -0.73
  128.062 C10H8+ 1 128.0621 -0.48
  130.0651 C9H8N+ 1 130.0651 0.17
  131.0729 C9H9N+ 1 131.073 -0.16
  132.0807 C9H10N+ 1 132.0808 -0.37
  133.0885 C9H11N+ 1 133.0886 -0.7
  134.0962 C9H12N+ 1 134.0964 -1.35
  142.065 C10H8N+ 1 142.0651 -1.13
  143.073 C10H9N+ 1 143.073 0.6
  144.0808 C10H10N+ 1 144.0808 0.09
  145.0886 C10H11N+ 1 145.0886 -0.2
  146.0964 C10H12N+ 1 146.0964 -0.18
  158.0964 C11H12N+ 1 158.0964 -0.13
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  51.0229 1074523.4 31
  53.0386 2207304.8 64
  65.0386 8558441 250
  76.9789 1173220.8 34
  77.0385 1653602.6 48
  78.0464 2934401 85
  79.0542 3073280.2 89
  91.0542 34118620 999
  93.0573 9162322 268
  93.0698 2013120.6 58
  95.0491 7156432 209
  102.0466 568445.6 16
  103.0542 4379495 128
  104.0496 893694.8 26
  104.0619 2341599 68
  105.0699 3139116.5 91
  106.0651 3590844.2 105
  107.0729 1727057.9 50
  108.0806 2761286 80
  115.0542 10980087 321
  116.0621 1392028.8 40
  117.0573 7678296 224
  117.0697 3666208.5 107
  118.0651 9306433 272
  119.073 8272392 242
  119.0855 563513.1 16
  120.0807 2508969.8 73
  128.062 933520.8 27
  130.0651 13175854 385
  131.0729 8505813 249
  132.0807 12530572 366
  133.0885 2946055.2 86
  134.0962 991553.6 29
  142.065 548984.3 16
  143.073 3909936.5 114
  144.0808 10705646 313
  145.0886 3221121 94
  146.0964 2560136 74
  158.0964 1543017.2 45
//
